tert-butyl 4-[4-[[2-[3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate

C38H37FN6O6 — CID 162164495

IUPACtert-butyl 4-[4-[[2-[3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(c1ccc(-c2cnn(C(=O)OC(C)(C)C)c2)cc1)c1nc(-c2cccc(CC(=O)c3cncc(F)c3)c2)nc2c1COC2
InChIInChI=1S/C38H37FN6O6/c1-37(2,3)50-35(47)44-20-27(18-41-44)24-10-12-29(13-11-24)45(36(48)51-38(4,5)6)34-30-21-49-22-31(30)42-33(43-34)25-9-7-8-23(14-25)15-32(46)26-16-28(39)19-40-17-26/h7-14,16-20H,15,21-22H2,1-6H3
InChIKeyZMYBVKIBMSJXBE-UHFFFAOYSA-N
MW692.75 g/mol
LogP7.85
Rot. Bonds7

About tert-butyl 4-[4-[[2-[3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate

tert-butyl 4-[4-[[2-[3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate (PubChem CID 162164495) has the molecular formula C38H37FN6O6 and a molecular weight of 692.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-[3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-[3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate
PubChem CID162164495
Molecular FormulaC38H37FN6O6
Molecular Weight692.75 g/mol
Exact Mass692.28
IUPAC Nametert-butyl 4-[4-[[2-[3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(c1ccc(-c2cnn(C(=O)OC(C)(C)C)c2)cc1)c1nc(-c2cccc(CC(=O)c3cncc(F)c3)c2)nc2c1COC2
InChIInChI=1S/C38H37FN6O6/c1-37(2,3)50-35(47)44-20-27(18-41-44)24-10-12-29(13-11-24)45(36(48)51-38(4,5)6)34-30-21-49-22-31(30)42-33(43-34)25-9-7-8-23(14-25)15-32(46)26-16-28(39)19-40-17-26/h7-14,16-20H,15,21-22H2,1-6H3
InChIKeyZMYBVKIBMSJXBE-UHFFFAOYSA-N
XLogP7.85
TPSA138.63 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.75
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-[[2-[3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

US10550102, Example 12
CID 130211485
[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-morpholin-4-ylbenzoate
CID 53251443
Tert-butyl 4-[5-[4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate
CID 67034792
(S)-tert-butyl 4-(5-(4-(4-fluorophenyl)-2-oxooxazolidin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl)benzoate
CID 67034794
Tert-butyl 4-[4-[[2-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate
CID 124159287
Tert-butyl 4-[4-[[2-[3-[(5-fluoropyridine-3-carbonyl)amino]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate
CID 124159289
5-fluoro-N-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]pyridine-3-carboxamide
CID 124159302
methyl 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylate
CID 126643279
Tert-butyl 4-[4-[[7-[6-[4-ethoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylate
CID 141657037
Tert-butyl 4-[4-[[7-[6-[4-ethoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]methyl]phenyl]piperidine-1-carboxylate
CID 141657054
tert-butyl 4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydro-1H-isoindole
CID 159611920
1-(5-fluoro-3-pyridinyl)-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]ethanone
CID 159903838

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-[3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2-[3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate (CID 162164495) is tert-butyl 4-[4-[[2-[3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2-[3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2-[3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)N(c1ccc(-c2cnn(C(=O)OC(C)(C)C)c2)cc1)c1nc(-c2cccc(CC(=O)c3cncc(F)c3)c2)nc2c1COC2.
What is the InChIKey of tert-butyl 4-[4-[[2-[3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate?
The InChIKey is ZMYBVKIBMSJXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37FN6O6/c1-37(2,3)50-35(47)44-20-27(18-41-44)24-10-12-29(13-11-24)45(36(48)51-38(4,5)6)34-30-21-49-22-31(30)42-33(43-34)25-9-7-8-23(14-25)15-32(46)26-16-28(39)19-40-17-26/h7-14,16-20H,15,21-22H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[[2-[3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate?
tert-butyl 4-[4-[[2-[3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate has a molecular weight of 692.75 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-[3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 162164495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).